(3-bromo-1,1,1-trifluoropropan-2-yl)oxy-heptoxy-diphenylsilane

C22H28BrF3O2Si — CID 91699488

IUPAC(3-bromo-1,1,1-trifluoropropan-2-yl)oxy-heptoxy-diphenylsilane
SMILESCCCCCCCO[Si](OC(CBr)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28BrF3O2Si/c1-2-3-4-5-12-17-27-29(19-13-8-6-9-14-19,20-15-10-7-11-16-20)28-21(18-23)22(24,25)26/h6-11,13-16,21H,2-5,12,17-18H2,1H3
InChIKeyLQEJEGMYYCHEJM-UHFFFAOYSA-N
MW489.45 g/mol
LogP5.57
Rot. Bonds12

About (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-heptoxy-diphenylsilane

(3-bromo-1,1,1-trifluoropropan-2-yl)oxy-heptoxy-diphenylsilane (PubChem CID 91699488) has the molecular formula C22H28BrF3O2Si and a molecular weight of 489.45 g/mol. Its IUPAC name is (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-heptoxy-diphenylsilane.

Molecular Properties

Compound Name(3-bromo-1,1,1-trifluoropropan-2-yl)oxy-heptoxy-diphenylsilane
PubChem CID91699488
Molecular FormulaC22H28BrF3O2Si
Molecular Weight489.45 g/mol
Exact Mass488.10
IUPAC Name(3-bromo-1,1,1-trifluoropropan-2-yl)oxy-heptoxy-diphenylsilane
SMILESCCCCCCCO[Si](OC(CBr)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H28BrF3O2Si/c1-2-3-4-5-12-17-27-29(19-13-8-6-9-14-19,20-15-10-7-11-16-20)28-21(18-23)22(24,25)26/h6-11,13-16,21H,2-5,12,17-18H2,1H3
InChIKeyLQEJEGMYYCHEJM-UHFFFAOYSA-N
XLogP5.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-heptoxy-diphenylsilane?
The IUPAC name of (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-heptoxy-diphenylsilane (CID 91699488) is (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-heptoxy-diphenylsilane.
What is the SMILES notation for (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-heptoxy-diphenylsilane?
The canonical SMILES for (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-heptoxy-diphenylsilane is CCCCCCCO[Si](OC(CBr)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-heptoxy-diphenylsilane?
The InChIKey is LQEJEGMYYCHEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrF3O2Si/c1-2-3-4-5-12-17-27-29(19-13-8-6-9-14-19,20-15-10-7-11-16-20)28-21(18-23)22(24,25)26/h6-11,13-16,21H,2-5,12,17-18H2,1H3.
What are the key properties of (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-heptoxy-diphenylsilane?
(3-bromo-1,1,1-trifluoropropan-2-yl)oxy-heptoxy-diphenylsilane has a molecular weight of 489.45 g/mol, XLogP of 5.57, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1,1,1-trifluoropropan-2-yl)oxy-heptoxy-diphenylsilane is sourced from PubChem (CID 91699488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).